(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;propane-1,2,3-triol

C21H38O5 — CID 159459366

IUPAC(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;propane-1,2,3-triol
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.OCC(O)CO
InChIInChI=1S/C18H30O2.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);3-6H,1-2H2/b4-3-,7-6-,10-9-;
InChIKeyLUJVIKZIYCKMKV-IFNWOZJISA-N
MW370.53 g/mol
LogP3.99
Rot. Bonds15

About (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;propane-1,2,3-triol

(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;propane-1,2,3-triol (PubChem CID 159459366) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;propane-1,2,3-triol.

Molecular Properties

Compound Name(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;propane-1,2,3-triol
PubChem CID159459366
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;propane-1,2,3-triol
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.OCC(O)CO
InChIInChI=1S/C18H30O2.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);3-6H,1-2H2/b4-3-,7-6-,10-9-;
InChIKeyLUJVIKZIYCKMKV-IFNWOZJISA-N
XLogP3.99
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;propane-1,2,3-triol?
The IUPAC name of (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;propane-1,2,3-triol (CID 159459366) is (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;propane-1,2,3-triol.
What is the SMILES notation for (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;propane-1,2,3-triol?
The canonical SMILES for (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;propane-1,2,3-triol is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.OCC(O)CO.
What is the InChIKey of (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;propane-1,2,3-triol?
The InChIKey is LUJVIKZIYCKMKV-IFNWOZJISA-N. The full InChI is InChI=1S/C18H30O2.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);3-6H,1-2H2/b4-3-,7-6-,10-9-;.
What are the key properties of (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;propane-1,2,3-triol?
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;propane-1,2,3-triol has a molecular weight of 370.53 g/mol, XLogP of 3.99, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;propane-1,2,3-triol is sourced from PubChem (CID 159459366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).